ACCESSION: MSBNK-Eawag-EA273702
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2737
CH$NAME: Ranitidine-S-oxide
CH$NAME: 1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)sulfinyl)ethyl)-N'-methyl-2-nitro-
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H22N4O4S
CH$EXACT_MASS: 330.1362
CH$SMILES: [O-][N+](=O)\C=C(/NC)NCCS(=O)Cc1oc(cc1)CN(C)C
CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
CH$LINK: CAS
73851-70-4
CH$LINK: PUBCHEM
CID:3033889
CH$LINK: INCHIKEY
SKHXRNHSZTXSLP-UKTHLTGXSA-N
CH$LINK: CHEMSPIDER
2298464
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 331.1445
MS$FOCUSED_ION: PRECURSOR_M/Z 331.1435
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-001i-0309000000-0d92b2318293c019e69e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.065 C3H8N+ 1 58.0651 -1.65
94.0411 C6H6O+ 1 94.0413 -1.87
95.0491 C6H7O+ 1 95.0491 -0.33
96.0556 C4H6N3+ 1 96.0556 0.27
110.0965 C7H12N+ 1 110.0964 0.22
116.9814 C3HO5+ 1 116.9818 -4.1
130.0559 C5H10N2S+ 1 130.0559 -0.16
138.0913 C8H12NO+ 2 138.0913 -0.22
139.099 C8H13NO+ 1 139.0992 -1.19
140.1064 C8H14NO+ 1 140.107 -4.5
143.0161 C6H7O2S+ 1 143.0161 0.09
156.1018 C8H14NO2+ 1 156.1019 -0.48
176.0488 C13H6N+ 2 176.0495 -3.67
188.0741 C8H14NO2S+ 1 188.074 0.61
192.044 C11H4N4+ 3 192.043 4.75
222.0828 C11H14N2OS+ 1 222.0821 2.77
268.0738 C11H14N3O3S+ 1 268.075 -4.51
286.0854 C11H16N3O4S+ 1 286.0856 -0.89
331.1436 C13H23N4O4S+ 1 331.1435 0.35
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
58.065 10754.1 6
94.0411 31721.5 17
95.0491 13836 7
96.0556 4313.1 2
110.0965 121563.1 67
116.9814 3887.4 2
130.0559 31920.6 17
138.0913 305011.9 170
139.099 10993.2 6
140.1064 4899.7 2
143.0161 65756 36
156.1018 63890.9 35
176.0488 43561.8 24
188.0741 83471.4 46
192.044 13099.7 7
222.0828 11405.1 6
268.0738 10203.7 5
286.0854 11336.4 6
331.1436 1790206.5 999
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